electronic structureepoxidehydroxylgraphenegraphene oxideAmmonia adsorption on graphene (G) and graphene oxide (GO) was investigated through density functional theory calculations. In the GO system, the obtained binding energy, band gap, charge transfer and electronic structure revealed that the epoxide (...
Theodorou.Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites.Journal of Physics. 1995Kyrlidis, A., S. J. Cook, A. K. Chakraborty, A. T. Bell, and D. N. Theodorou, ``Electronic Structure Calculations of Ammonia Ad- sorption in H-ZSM-5 Zeolites,'' J. Phys. ...
Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites. Agathagelos Kyrlidis,Stephen J. Cook,Arup K. Chakraborty,Alexis T. Bell,... A Kyrlidis,SJ Cook,AK Chakraborty,... - 《Cheminform》 被引量: 0发表: 2010年 Electronic structure calculations of ammonia adsorption in ...
The adsorbed pyridine and ammonia complexes with optimized geometry on aluminum oxide were calculated as clusters by the CNDO/2 method. The interaction energy between the Lewis acid centers and the adsorbate was shown to depend on the structure and mobility of the A1 surroundings. Calculation of th...
The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous ...
The photoionization process of NH4(NH3)n and NH4(NH3)m(H2O)n radicals produced by an ArF excimer laser photolysis of ammonia clusters and ammonia–water mixed clusters are examined using time-of-flight mass spectroscopy. The ionization potentials (IPs) of NH4(NH3)n (n=0−35) and NH4(NH3...
The structures of the substituted ammonia oxide compounds ONH 3- x (BeH) x for x=1–3 have been optimised and it is found that these molecules all have the novel feature of beryllium bridging the O N bond. The self association of HBeNH 2 has been investigated and the energies of ...
The structures, stability and electronic properties of the Ni-doped boron nitride tubular clusters (NiBm−1Nm), NH3 adsorption on the NiBm−1Nm (NH3NiBm−1Nm) and NH3 embedded into the NiBm−1Nm (NH3@NiBm−1Nm) (m = 48, 72 and 96) clusters have been investigated by using...
The structure and catalytic activity in CO and CH4 oxidation studied by low-temperature nitrogen adsorption, thermo-programmed desorption of ammonia, transmission electron microscopy, and X-ray photoelectron spectroscopy. Th... TN Rostovshchikova,SA Nikolaev,IN Krotova,... - 《Russian Chemical ...
We have carried out inelastic X-ray scattering measurements of the plasmon in liquid lithium ammonia solutions with the composition Li(NH 3) 4. We find a well-defined plasmon at an energy loss of approximately 2 eV, which displays a positive dispersion in momentum transfer q. The dispersion ...